LiNi(PO3)4
Alexandria ALEXAlex-ID: agm005239405 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_17_spg15
LiPO3 NiP4O11 LiO8 LiNi(PO3)3
2024-10-16 02:50:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239405).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005239405
data_agm005239405
_cell_length_a 9.00325
_cell_length_b 9.00325
_cell_length_c 9.71844
_cell_angle_alpha 59.04487
_cell_angle_beta 59.04487
_cell_angle_gamma 52.94037
_cell_volume 514.49949
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.76883 0.23117 0.25000 1.00000
Li2 Li 0.23117 0.76883 0.75000 1.00000
Ni1 Ni 0.29741 0.70259 0.25000 1.00000
Ni2 Ni 0.70259 0.29741 0.75000 1.00000
P1 P 0.64404 0.06534 0.11820 1.00000
P2 P 0.27088 0.44511 0.14978 1.00000
P3 P 0.55489 0.72912 0.35022 1.00000
P4 P 0.93466 0.35596 0.38180 1.00000
P5 P 0.06534 0.64404 0.61820 1.00000
P6 P 0.44511 0.27088 0.64978 1.00000
P7 P 0.72912 0.55489 0.85022 1.00000
P8 P 0.35596 0.93466 0.88180 1.00000
O1 O 0.18643 0.59432 0.01066 1.00000
O2 O 0.42696 0.23946 0.11178 1.00000
O3 O 0.71991 0.05505 0.22744 1.00000
O4 O 0.61335 0.88166 0.17618 1.00000
O5 O 0.23405 0.91868 0.06832 1.00000
O6 O 0.11834 0.38665 0.32382 1.00000
O7 O 0.94495 0.28009 0.27256 1.00000
O8 O 0.51510 0.62668 0.29436 1.00000
O9 O 0.37332 0.48490 0.20564 1.00000
O10 O 0.76054 0.57304 0.38822 1.00000
O11 O 0.40568 0.81357 0.48934 1.00000
O12 O 0.08132 0.76595 0.43168 1.00000
O13 O 0.91868 0.23405 0.56832 1.00000
O14 O 0.59432 0.18643 0.51066 1.00000
O15 O 0.23946 0.42696 0.61178 1.00000
O16 O 0.62668 0.51510 0.79436 1.00000
O17 O 0.48490 0.37332 0.70564 1.00000
O18 O 0.05505 0.71991 0.72744 1.00000
O19 O 0.88166 0.61335 0.67618 1.00000
O20 O 0.76595 0.08132 0.93168 1.00000
O21 O 0.38665 0.11834 0.82382 1.00000
O22 O 0.28009 0.94495 0.77256 1.00000
O23 O 0.57304 0.76054 0.88822 1.00000
O24 O 0.81357 0.40568 0.98934 1.00000
